Changeset 0779a9 for molecuilder/src/boundary.hpp

Timestamp:

Jun 13, 2008, 2:26:50 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

1f9f1b

Parents:

3f0c46

Message:

some mor changes to fine-tune the cluster generation.

Sadly, VolumeOfConvexEnvelope() is not robust/stable, with Ratio1.4-1/1800K/compundH.*.xyz no usable convex envelope was found but points were connected right through the cluster.

File:

• molecuilder/src/boundary.hpp (modified) (1 diff)

molecuilder/src/boundary.hpp

@@ -124 +124 @@
 double VolumeOfConvexEnvelope(ofstream *out, config *configuration, Boundaries *BoundaryPoints, molecule *mol);
 double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
-void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double celldensity);
+void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);